CID 105501

67633-75-4

Structural Information

Molecular Formula
C53H105N4O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCC#N)CCNC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H104N4O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-52(58)55-47-50-57(6-3,49-43-46-54)51-48-56-53(59)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-45,47-51H2,1-3H3,(H-,55,56,58,59)/p+1
InChIKey
GPZCIUNAHOFUMC-UHFFFAOYSA-O
Compound name
2-cyanoethyl-bis[2-(docosanoylamino)ethyl]-ethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.8237 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.83098 333.5
[M+Na]+ 852.81292 340.0
[M-H]- 828.81642 323.6
[M+NH4]+ 847.85752 334.6
[M+K]+ 868.78686 343.9
[M+H-H2O]+ 812.82096 324.6
[M+HCOO]- 874.82190 332.7
[M+CH3COO]- 888.83755 313.1
[M+Na-2H]- 850.79837 313.2
[M]+ 829.82315 326.8
[M]- 829.82425 326.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.